化学结构正规编码及其信息处理功能

Canonical Enumeration of Chemical Structures and the Functions of Treating Information

自从计算机在化学领域中应用以来，化学结构的正规编码已广泛用来作为一种化学文献的信息索引，它还在开发化学智能系统中发挥着重要作用。正规编码生成是以化学结构图的拓扑性质为基础的。本文首先概述编码的基本原理及其生成的方法，随后分析这种编码在当今文献数据库、化学反应数据库、分子设计以及合成反应路线规划等化学信息系统中的功能。

The canonical enumeration of chemical structures has been broadly used as a kind of information index for chemical bibliography since computer entered into use in the field of chemistry.Moreover,it has also got many important uses in developing knowledge systems of chemistry.This review summarizes the basic principles of enumeration which are based on topological properties of the structure graphs and the methods of formation from these graphs.Then it analyzes the functions of this structure encoding in the chemical information systems currently used,including bibliographic databases,chemical reaction databases,and the knowl- edge systems for molecular design and synthesis reaction-path plans.